In the last decade, ab initio simulations and especially Car–Parrinello molecular dynamics
have significantly contributed to the improvement of our understanding of both the physical …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

Neutron diffraction data for water and ice in the form of OO, OH and HH partial structure
factors now exist over a temperature range 220–673 K, and at pressures up to∼ 400 MPa …

Charge defects in water created by excess or missing protons appear in the form of solvated
hydronium H3O+ and hydroxyl OH− ions. Using the method of ab initio molecular dynamics …

The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …

A series of Car–Parrinello (CP) molecular dynamics simulations of water are presented,
aimed at assessing the accuracy of density functional theory in describing the structural and …

We study, from first principles, structural, electronic, and bonding properties of liquid water.
Our system is twice as large as that used in previous ab initio simulations and our computed …

Recent controversy in the literature about the structure of water away from ambient
conditions is manifested by significant differences between the site–site pair correlation …

Three frequently used gradient-corrected density functionals B, BP, and BLYP are applied in
an ab initio molecular dynamics simulation of liquid water in order to evaluate their …

Solvent effects can significantly influence the structure and reactivity of organic compounds
in solution. 1 This is illustrated by the well-studied SN2 reactions, for which the reaction rates …